[(E)-1-phenyldodecylideneamino]thiourea

C19H31N3S — CID 101008272

IUPAC[(E)-1-phenyldodecylideneamino]thiourea
SMILESCCCCCCCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-13-16-18(21-22-19(20)23)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H3,20,22,23)/b21-18+
InChIKeyKKDDLYILOFMZLV-DYTRJAOYSA-N
MW333.54 g/mol
LogP5.14
Rot. Bonds12

About [(E)-1-phenyldodecylideneamino]thiourea

[(E)-1-phenyldodecylideneamino]thiourea (PubChem CID 101008272) has the molecular formula C19H31N3S and a molecular weight of 333.54 g/mol. Its IUPAC name is [(E)-1-phenyldodecylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-phenyldodecylideneamino]thiourea
PubChem CID101008272
Molecular FormulaC19H31N3S
Molecular Weight333.54 g/mol
Exact Mass333.22
IUPAC Name[(E)-1-phenyldodecylideneamino]thiourea
SMILESCCCCCCCCCCC/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-13-16-18(21-22-19(20)23)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H3,20,22,23)/b21-18+
InChIKeyKKDDLYILOFMZLV-DYTRJAOYSA-N
XLogP5.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-Phenylethylidene)Hydrazinecarbothioamide
CID 5776548
Benzophenone thiosemicarbazide
CID 3001308
3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
Benzaldehyde Thiosemicarbazone
CID 5711036
[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 7245310
Carbonothioic dihydrazide, di-2(1H)-naphthalenylidene-
CID 5484360
Cinnamaldehyde thiosemicarbazone
CID 5559203
Cutisone
CID 6474556
[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
CID 7728962
[(E)-1-(3-bromophenyl)ethylideneamino]thiourea
CID 10468445
[(Z)-benzylideneamino]thiourea
CID 5374647
N1-methyl-2-(1-phenylethylidene)hydrazine-1-carbothioamide
CID 7728957

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenyldodecylideneamino]thiourea?
The IUPAC name of [(E)-1-phenyldodecylideneamino]thiourea (CID 101008272) is [(E)-1-phenyldodecylideneamino]thiourea.
What is the SMILES notation for [(E)-1-phenyldodecylideneamino]thiourea?
The canonical SMILES for [(E)-1-phenyldodecylideneamino]thiourea is CCCCCCCCCCC/C(=N\NC(N)=S)c1ccccc1.
What is the InChIKey of [(E)-1-phenyldodecylideneamino]thiourea?
The InChIKey is KKDDLYILOFMZLV-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H31N3S/c1-2-3-4-5-6-7-8-9-13-16-18(21-22-19(20)23)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3,(H3,20,22,23)/b21-18+.
What are the key properties of [(E)-1-phenyldodecylideneamino]thiourea?
[(E)-1-phenyldodecylideneamino]thiourea has a molecular weight of 333.54 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenyldodecylideneamino]thiourea is sourced from PubChem (CID 101008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).